1,5-Dihydroxy-4-methoxy-2-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
| Internal ID | 741abe04-21a1-491c-aba6-70ddcd25dda3 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > 2-prenylated xanthones |
| IUPAC Name | 1,5-dihydroxy-4-methoxy-2-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H28O11/c1-10(2)4-5-11-6-15(33-3)24-17(18(11)28)19(29)13-7-12(8-14(27)23(13)36-24)34-25-22(32)21(31)20(30)16(9-26)35-25/h4,6-8,16,20-22,25-28,30-32H,5,9H2,1-3H3 |
| InChI Key | FQFZNUKTSCMCQZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H28O11 |
| Molecular Weight | 504.50 g/mol |
| Exact Mass | 504.16316171 g/mol |
| Topological Polar Surface Area (TPSA) | 175.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 1.05 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 1,5-Dihydroxy-4-methoxy-2-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/2ee23460-8122-11ee-948e-335374e1c6df.jpg "2D Structure of 1,5-Dihydroxy-4-methoxy-2-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8204 | 82.04% |
| Caco-2 | - | 0.8657 | 86.57% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5835 | 58.35% |
| OATP2B1 inhibitior | - | 0.7041 | 70.41% |
| OATP1B1 inhibitior | + | 0.8914 | 89.14% |
| OATP1B3 inhibitior | + | 0.9537 | 95.37% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.5979 | 59.79% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.5956 | 59.56% |
| CYP3A4 substrate | + | 0.6318 | 63.18% |
| CYP2C9 substrate | - | 0.8387 | 83.87% |
| CYP2D6 substrate | - | 0.8462 | 84.62% |
| CYP3A4 inhibition | - | 0.9302 | 93.02% |
| CYP2C9 inhibition | - | 0.7720 | 77.20% |
| CYP2C19 inhibition | - | 0.6457 | 64.57% |
| CYP2D6 inhibition | - | 0.7285 | 72.85% |
| CYP1A2 inhibition | - | 0.6054 | 60.54% |
| CYP2C8 inhibition | + | 0.5669 | 56.69% |
| CYP inhibitory promiscuity | - | 0.6452 | 64.52% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7475 | 74.75% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.8846 | 88.46% |
| Skin irritation | - | 0.7961 | 79.61% |
| Skin corrosion | - | 0.9517 | 95.17% |
| Ames mutagenesis | + | 0.5336 | 53.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3679 | 36.79% |
| Micronuclear | - | 0.5367 | 53.67% |
| Hepatotoxicity | - | 0.7217 | 72.17% |
| skin sensitisation | - | 0.8541 | 85.41% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7045 | 70.45% |
| Acute Oral Toxicity (c) | III | 0.6593 | 65.93% |
| Estrogen receptor binding | + | 0.8770 | 87.70% |
| Androgen receptor binding | + | 0.5520 | 55.20% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7453 | 74.53% |
| Aromatase binding | + | 0.6427 | 64.27% |
| PPAR gamma | + | 0.7684 | 76.84% |
| Honey bee toxicity | - | 0.6122 | 61.22% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9582 | 95.82% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.77% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.20% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.33% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.25% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.01% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.74% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.67% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.50% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.43% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.02% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.63% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.66% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.40% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.07% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.46% | 92.94% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.16% | 92.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.20% | 96.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.89% | 96.21% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.34% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.97% | 99.23% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.69% | 97.36% |
| CHEMBL3194 | P02766 | Transthyretin | 81.14% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73156970 |
| LOTUS | LTS0055277 |
| wikiData | Q104166675 |